Dear Sirs,
I did a simulation using a simple cell of Ga2O3 with the PBE functional and
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.
Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the
Ga atoms by a Cd atom using the PBE functional and it also ran without problems
(using RKM = 6 and increasing the k-points until the Energy and EFG were
converged enough).
However, when I tried to use the mBJ potential I get the following error:
LAPW0 END
0 LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.
> stop error
Looking into the file lapw0.error it says
** Error in Parallel lapw0
** lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
** check ERROR FILES!
The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any
error) but the file case.output0 stops in the part
XC-potentials inside spheres (XCPOT1)
having nothing else written after that.
Could you help me solve this problem?
The steps I took to do the simulation were:
- Ran a calculation using the PBE functional (run_lapw -p -ec 0.00001)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80
Thank you.
Best regards,
Marcelo
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